1-(4-bromopiperidin-1-yl)ethanone

C7H12BrNO — CID 22894003

IUPAC1-(4-bromopiperidin-1-yl)ethanone
SMILESCC(=O)N1CCC(Br)CC1
InChIInChI=1S/C7H12BrNO/c1-6(10)9-4-2-7(8)3-5-9/h7H,2-5H2,1H3
InChIKeyIJQWPBRRNBHHRW-UHFFFAOYSA-N
MW206.08 g/mol
LogP1.39
Rot. Bonds

About 1-(4-bromopiperidin-1-yl)ethanone

1-(4-bromopiperidin-1-yl)ethanone (PubChem CID 22894003) has the molecular formula C7H12BrNO and a molecular weight of 206.08 g/mol. Its IUPAC name is 1-(4-bromopiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromopiperidin-1-yl)ethanone
PubChem CID22894003
Molecular FormulaC7H12BrNO
Molecular Weight206.08 g/mol
Exact Mass205.01
IUPAC Name1-(4-bromopiperidin-1-yl)ethanone
SMILESCC(=O)N1CCC(Br)CC1
InChIInChI=1S/C7H12BrNO/c1-6(10)9-4-2-7(8)3-5-9/h7H,2-5H2,1H3
InChIKeyIJQWPBRRNBHHRW-UHFFFAOYSA-N
XLogP1.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.08
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-bromopyrrolidin-1-yl]ethanone
CID 66569138
methyl 4-bromopiperidine-1-carboxylate
CID 174906499
1-(4,5-dimethylazepan-1-yl)ethanone
CID 139460502
1-(4-sulfanylpiperidin-1-yl)ethanone
CID 91167607
1-(4-bromo-3-hydroxypiperidin-1-yl)ethanone
CID 117273082
1-(3-bromo-4-methylpiperidin-1-yl)ethanone
CID 102962242
1-[4-(1-bromoethyl)piperidin-1-yl]ethanone
CID 106839275
1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 12791779
1-(4-aminopiperidin-1-yl)ethanone;ethane
CID 142912103
1-(1-acetylpiperidin-4-yl)-2-bromoethanone
CID 77230326
1-acetylpiperidine-4-carboxylic acid;ethane
CID 144882491
1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 55267746

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromopiperidin-1-yl)ethanone?
The IUPAC name of 1-(4-bromopiperidin-1-yl)ethanone (CID 22894003) is 1-(4-bromopiperidin-1-yl)ethanone.
What is the SMILES notation for 1-(4-bromopiperidin-1-yl)ethanone?
The canonical SMILES for 1-(4-bromopiperidin-1-yl)ethanone is CC(=O)N1CCC(Br)CC1.
What is the InChIKey of 1-(4-bromopiperidin-1-yl)ethanone?
The InChIKey is IJQWPBRRNBHHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNO/c1-6(10)9-4-2-7(8)3-5-9/h7H,2-5H2,1H3.
What are the key properties of 1-(4-bromopiperidin-1-yl)ethanone?
1-(4-bromopiperidin-1-yl)ethanone has a molecular weight of 206.08 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromopiperidin-1-yl)ethanone is sourced from PubChem (CID 22894003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).